tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Fix some issues in new version of pair_snap_kokkos_impl.h

Browse Source
This commit is contained in:
Stan Moore
2019-01-18 11:58:10 -07:00
parent 60693a5f8a
commit b3747ce99b
2 changed files with 9 additions and 22 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
src/KOKKOS/pair_snap_kokkos.h
View File

@ -132,10 +132,8 @@ inline double dist2(double* x,double* y);
int need_dup;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_f;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_vatom;
Kokkos::Experimental::ScatterView<E_FLOAT* , typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterDuplicated> dup_eatom;
Kokkos::Experimental::ScatterView<F_FLOAT*[3], typename DAT::t_f_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_f;
Kokkos::Experimental::ScatterView<F_FLOAT*[6], typename DAT::t_virial_array::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_vatom;
Kokkos::Experimental::ScatterView<E_FLOAT* , typename DAT::t_efloat_1d::array_layout,DeviceType,Kokkos::Experimental::ScatterSum,Kokkos::Experimental::ScatterNonDuplicated> ndup_eatom;
friend void pair_virial_fdotr_compute<PairSNAPKokkos>(PairSNAPKokkos*);

29
src/KOKKOS/pair_snap_kokkos_impl.h
View File

@ -174,11 +174,9 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (need_dup) {
dup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(f);
dup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_vatom);
dup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterDuplicated>(d_eatom);
} else {
ndup_f = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(f);
ndup_vatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_vatom);
ndup_eatom = Kokkos::Experimental::create_scatter_view<Kokkos::Experimental::ScatterSum, Kokkos::Experimental::ScatterNonDuplicated>(d_eatom);
}
/*
@ -258,10 +256,7 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (vflag_fdotr) pair_virial_fdotr_compute(this);
if (eflag_atom) {
if (need_dup)
Kokkos::Experimental::contribute(d_eatom, dup_eatom);
k_eatom.template modify<DeviceType>();
k_eatom.template sync<LMPHostType>();
}
@ -281,7 +276,6 @@ void PairSNAPKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
if (need_dup) {
dup_f = decltype(dup_f)();
dup_vatom = decltype(dup_vatom)();
dup_eatom = decltype(dup_eatom)();
}
}
@ -578,11 +572,13 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const
Kokkos::single(Kokkos::PerTeam(team), [&] () {
// evdwl = energy of atom I, sum over coeffs_k * Bi_k
// evdwl = energy of atom I, sum over coeffs_k * Bi_k
double evdwl = d_coeffi[0];
double evdwl = d_coeffi[0];
// linear contributions
// could use thread vector range on this loop
// linear contributions
for (int k = 1; k <= ncoeff; k++)
evdwl += d_coeffi[k]*my_sna.bvec[k-1];
@ -598,17 +594,10 @@ void PairSNAPKokkos<DeviceType>::operator() (TagPairSNAP<NEIGHFLAG,EVFLAG>,const
}
}
}
// ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0);
if (eflag_either) {
if (eflag_global) ev.evdwl += evdwl;
if (eflag_atom) {
// The eatom array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
auto v_eatom = ScatterViewHelper<NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_eatom),decltype(ndup_eatom)>::get(dup_eatom,ndup_eatom);
auto a_eatom = v_eatom.template access<AtomicDup<NEIGHFLAG,DeviceType>::value>();
a_eatom[i] += evdwl;
}
}
//ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0);
if (eflag_global) ev.evdwl += evdwl;
if (eflag_atom) d_eatom[i] += evdwl;
});
}
}